2-(1-chloroethyl)-1-hexan-3-yl-5-methylbenzimidazole

C16H23ClN2 — CID 55221405

IUPAC2-(1-chloroethyl)-1-hexan-3-yl-5-methylbenzimidazole
SMILESCCCC(CC)n1c(C(C)Cl)nc2cc(C)ccc21
InChIInChI=1S/C16H23ClN2/c1-5-7-13(6-2)19-15-9-8-11(3)10-14(15)18-16(19)12(4)17/h8-10,12-13H,5-7H2,1-4H3
InChIKeyQJMDSQWAZBDSSG-UHFFFAOYSA-N
MW278.83 g/mol
LogP5.40
Rot. Bonds5

About 2-(1-chloroethyl)-1-hexan-3-yl-5-methylbenzimidazole

2-(1-chloroethyl)-1-hexan-3-yl-5-methylbenzimidazole (PubChem CID 55221405) has the molecular formula C16H23ClN2 and a molecular weight of 278.83 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-hexan-3-yl-5-methylbenzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-hexan-3-yl-5-methylbenzimidazole
PubChem CID55221405
Molecular FormulaC16H23ClN2
Molecular Weight278.83 g/mol
Exact Mass278.15
IUPAC Name2-(1-chloroethyl)-1-hexan-3-yl-5-methylbenzimidazole
SMILESCCCC(CC)n1c(C(C)Cl)nc2cc(C)ccc21
InChIInChI=1S/C16H23ClN2/c1-5-7-13(6-2)19-15-9-8-11(3)10-14(15)18-16(19)12(4)17/h8-10,12-13H,5-7H2,1-4H3
InChIKeyQJMDSQWAZBDSSG-UHFFFAOYSA-N
XLogP5.40
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.83
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]-N-propylpropanamide
CID 61478328
2-(1-chloroethyl)-3-hexan-3-ylimidazo[4,5-b]pyridine
CID 79294169
2-(chloromethyl)-5-methyl-1-octan-4-ylbenzimidazole
CID 106020241
2-(1-chloroethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole
CID 63958886
2-(1-chloroethyl)-5-methyl-1-[1-(oxolan-2-yl)ethyl]benzimidazole
CID 43667623
2-(1-chloroethyl)-N,N,5-trimethylbenzimidazol-1-amine
CID 83017764
1-hexan-3-yl-2-methylbenzimidazol-5-amine
CID 62506241
2-(1-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-methylbenzimidazole
CID 114101196
2-(1-chloroethyl)-5-methyl-1-[(5-methylthiophen-2-yl)methyl]benzimidazole
CID 62056937
2-(1-chloroethyl)-1-(2-cyclopropylpropyl)-5-methylbenzimidazole
CID 113475669
5-chloro-2-[(1S)-1-chloroethyl]-1-propan-2-ylbenzimidazole
CID 93258606
2-(1-chloroethyl)-3-(1-methoxypentan-2-yl)benzimidazole-5-carbonitrile
CID 104715809

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-hexan-3-yl-5-methylbenzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-hexan-3-yl-5-methylbenzimidazole (CID 55221405) is 2-(1-chloroethyl)-1-hexan-3-yl-5-methylbenzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-hexan-3-yl-5-methylbenzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-hexan-3-yl-5-methylbenzimidazole is CCCC(CC)n1c(C(C)Cl)nc2cc(C)ccc21.
What is the InChIKey of 2-(1-chloroethyl)-1-hexan-3-yl-5-methylbenzimidazole?
The InChIKey is QJMDSQWAZBDSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2/c1-5-7-13(6-2)19-15-9-8-11(3)10-14(15)18-16(19)12(4)17/h8-10,12-13H,5-7H2,1-4H3.
What are the key properties of 2-(1-chloroethyl)-1-hexan-3-yl-5-methylbenzimidazole?
2-(1-chloroethyl)-1-hexan-3-yl-5-methylbenzimidazole has a molecular weight of 278.83 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-hexan-3-yl-5-methylbenzimidazole is sourced from PubChem (CID 55221405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).